3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide

C75H50F8N12O8 — CID 123646210

IUPAC3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide
SMILESC#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1.CC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H14F3N3O2.2C19H11F2N3O2.C18H14FN3O2/c1-19(21,22)13-4-2-3-12(5-13)18(26)25-15-6-14(20)7-16(8-15)27-17-9-23-11-24-10-17;1-2-12-3-13(5-14(20)4-12)19(25)24-16-6-15(21)7-17(8-16)26-18-9-22-11-23-10-18;1-2-12-4-3-5-13(6-12)19(25)24-14-7-16(20)18(21)17(8-14)26-15-9-22-11-23-10-15;1-12-3-2-4-13(5-12)18(23)22-15-6-14(19)7-16(8-15)24-17-9-20-11-21-10-17/h2-11H,1H3,(H,25,26);2*1,3-11H,(H,24,25);2-11H,1H3,(H,22,23)
InChIKeyQTSYUQAQKDUJQD-UHFFFAOYSA-N
MW1399.28 g/mol
LogP16.30
Rot. Bonds17

About 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide

3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide (PubChem CID 123646210) has the molecular formula C75H50F8N12O8 and a molecular weight of 1399.28 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide
PubChem CID123646210
Molecular FormulaC75H50F8N12O8
Molecular Weight1399.28 g/mol
Exact Mass1398.37
IUPAC Name3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide
SMILESC#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1.CC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H14F3N3O2.2C19H11F2N3O2.C18H14FN3O2/c1-19(21,22)13-4-2-3-12(5-13)18(26)25-15-6-14(20)7-16(8-15)27-17-9-23-11-24-10-17;1-2-12-3-13(5-14(20)4-12)19(25)24-16-6-15(21)7-17(8-16)26-18-9-22-11-23-10-18;1-2-12-4-3-5-13(6-12)19(25)24-14-7-16(20)18(21)17(8-14)26-15-9-22-11-23-10-15;1-12-3-2-4-13(5-12)18(23)22-15-6-14(19)7-16(8-15)24-17-9-20-11-21-10-17/h2-11H,1H3,(H,25,26);2*1,3-11H,(H,24,25);2-11H,1H3,(H,22,23)
InChIKeyQTSYUQAQKDUJQD-UHFFFAOYSA-N
XLogP16.30
TPSA256.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.28
LogP ≤ 516.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide with MolForge

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Related Compounds

3-fluoro-N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137657103
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108321
3-fluoro-N-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137653208
N-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 145958727
N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide
CID 58337418
3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337425
3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337448
N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide
CID 58337473
3-ethynyl-4-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337484
N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide
CID 58337486
3-methyl-N-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 58337503
3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337515

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide?
The IUPAC name of 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide (CID 123646210) is 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide is C#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.C#Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1.CC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.
What is the InChIKey of 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide?
The InChIKey is QTSYUQAQKDUJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2.2C19H11F2N3O2.C18H14FN3O2/c1-19(21,22)13-4-2-3-12(5-13)18(26)25-15-6-14(20)7-16(8-15)27-17-9-23-11-24-10-17;1-2-12-3-13(5-14(20)4-12)19(25)24-16-6-15(21)7-17(8-16)26-18-9-22-11-23-10-18;1-2-12-4-3-5-13(6-12)19(25)24-14-7-16(20)18(21)17(8-14)26-15-9-22-11-23-10-15;1-12-3-2-4-13(5-12)18(23)22-15-6-14(19)7-16(8-15)24-17-9-20-11-21-10-17/h2-11H,1H3,(H,25,26);2*1,3-11H,(H,24,25);2-11H,1H3,(H,22,23).
What are the key properties of 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide?
3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide has a molecular weight of 1399.28 g/mol, XLogP of 16.30, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide is sourced from PubChem (CID 123646210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).